LAMMPS (8 Feb 2023)
Processor partition = 4
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
variable ibead uloop 32 pad
variable out_freq string 100
variable job_name string H2

units      real
atom_style full
pair_style table linear 10000

neighbor 2.0 bin
neigh_modify every 1 delay 0 check no

read_data H2.data
Reading data file ...
  orthogonal box = (0 0 0) to (19.71219 19.71219 19.71219)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  180 atoms
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     0 = max # of 1-2 neighbors
     0 = max # of 1-3 neighbors
     0 = max # of 1-4 neighbors
     1 = max # of special neighbors
  special bonds CPU = 0.000 seconds
  read_data CPU = 0.003 seconds

pair_coeff 1 * pair.table PAIR_H2
WARNING: 5852 of 18000 force values in table PAIR_H2 are inconsistent with -dE/dr.
WARNING:  Should only be flagged at inflection points (src/pair_table.cpp:466)

timestep        0.001

velocity all create 1.0 1985 rot yes dist gaussian

fix 1 all pimd/nvt method nmpimd fmass 1.0 temp 25.0 nhc 4

thermo_style    custom step temp pe etotal pzz f_1[1] f_1[2] f_1[3]
thermo_modify   colname f_1[1] espring colname f_1[2] T_ring colname f_1[3] virial
thermo          ${out_freq}
thermo          100

#dump dcd all dcd ${out_freq} ${job_name}_${ibead}.dcd

#restart ${out_freq} ${job_name}_${ibead}.restart1 ${job_name}_${ibead}.restart2

run 10000
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 11.55117
  ghost atom cutoff = 11.55117
  binsize = 5.775585, bins = 4 4 4
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair table, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.97 | 11.97 | 11.97 Mbytes
   Step          Temp          PotEng         TotEng          Pzz          espring         T_ring         virial    
         0   1             -50.292986     -49.759421      16.18218       0              0              4.331435e-14 
       100   0.99799183    -50.292972     -49.760479      16.17637       1.1826193e-13  15.879159     -0.0025913805 
       200   0.99208279    -50.292959     -49.763618      16.157337      7.489305e-12   15.785139     -0.0051808234 
       300   0.98260503    -50.292946     -49.768662      16.126285      8.3895453e-11  15.634338     -0.0077662384 
       400   0.97006821    -50.292933     -49.775339      16.085117      4.6129385e-10  15.434863     -0.010346287  
       500   0.955104      -50.292921     -49.783311      16.036242      1.7157587e-09  15.196766     -0.012920943  
       600   0.93840577    -50.292907     -49.792206      15.982224      4.9828406e-09  14.931079     -0.015491155  
       700   0.92067358    -50.292891     -49.801652      15.925608      1.2201305e-08  14.64894      -0.018055916  
       800   0.90257157    -50.292875     -49.811294      15.868782      2.6375763e-08  14.360917     -0.020616424  
       900   0.88470061    -50.292856     -49.820811      15.813794      5.1849593e-08  14.07657      -0.02317448   
      1000   0.86758559    -50.292836     -49.829923      15.762447      9.4579685e-08  13.804251     -0.025732882  
      1100   0.85167475    -50.292814     -49.83839       15.716171      1.6240678e-07  13.551092     -0.028294045  
      1200   0.83734745    -50.29279      -49.846011      15.676049      2.6532099e-07  13.323128     -0.030863385  
      1300   0.82492738    -50.292764     -49.852612      15.643102      4.1573034e-07  13.125511     -0.033446749  
      1400   0.81469842    -50.292737     -49.858042      15.618114      6.287493e-07   12.962757     -0.036050518  
      1500   0.80692176    -50.292706     -49.862161      15.601972      9.2253166e-07  12.839022     -0.038681006  
      1600   0.80185333    -50.292674     -49.864833      15.595319      1.3186783e-06  12.758377     -0.041346087  
      1700   0.79976154    -50.292639     -49.865914      15.598922      1.8427553e-06  12.725095     -0.044055451  
      1800   0.80094538    -50.2926       -49.865244      15.613674      2.524964e-06   12.743931     -0.046819731  
      1900   0.80575381    -50.292559     -49.862637      15.640669      3.4010112e-06  12.820438     -0.049651934  
      2000   0.81460709    -50.292514     -49.857868      15.681364      4.5132409e-06  12.961304     -0.052564979  
      2100   0.82802133    -50.292465     -49.850661      15.73743       5.9121027e-06  13.174739     -0.055577058  
      2200   0.84663739    -50.29241      -49.840674      15.810925      7.658054e-06   13.470942     -0.058707326  
      2300   0.87125574    -50.292349     -49.827477      15.904535      9.82402e-06    13.862647     -0.061977077  
      2400   0.90287875    -50.29228      -49.810536      16.021749      1.2498571e-05  14.365804     -0.065412927  
      2500   0.94276188    -50.292203     -49.789178      16.16688       1.5790021e-05  15.000389     -0.069043572  
      2600   0.99247524    -50.292117     -49.762567      16.345151      1.9831692e-05  15.791384     -0.072902664  
      2700   1.0539756     -50.292019     -49.729655      16.56334       2.4788664e-05  16.769923     -0.077026939  
      2800   1.1296879     -50.291903     -49.689141      16.830177      3.0866362e-05  17.97459      -0.081462018  
      2900   1.222591      -50.29177      -49.639438      17.155398      3.8321389e-05  19.45278      -0.086262136  
      3000   1.3362974     -50.291614     -49.578613      17.551553      4.7474995e-05  21.261976     -0.091484095  
      3100   1.4751088     -50.291433     -49.504367      18.033555      5.872952e-05   23.47062      -0.097184337  
      3200   1.6440134     -50.291218     -49.41403       18.618802      7.2587889e-05  26.158079     -0.10344427   
      3300   1.8485776     -50.290963     -49.304627      19.3265        8.9675809e-05  29.412924     -0.11033444   
      3400   2.0946648     -50.290659     -49.17302       20.177003      0.00011076549  33.328444     -0.11794183   
      3500   2.3878978     -50.290296     -49.016197      21.189599      0.00013679846  37.994106     -0.12634541   
      3600   2.7327842     -50.289862     -48.831744      22.380493      0.0001689033   43.481633     -0.13563052   
      3700   3.1314527     -50.289342     -48.618508      23.757417      0.00020840179  49.824892     -0.1458703    
      3800   3.5820304     -50.288721     -48.377475      25.31432       0.00025679499  56.994084     -0.15714078   
      3900   4.0768367     -50.287983     -48.112726      27.026228      0.0003157187   64.867001     -0.1694959    
      4000   4.6007641     -50.287108     -47.832302      28.841926      0.0003868587   73.203268     -0.18296156   
      4100   5.1304148     -50.286087     -47.548677      30.682328      0.00047181946  81.6306       -0.19756083   
      4200   5.6346511     -50.284903     -47.278451      32.442736      0.00057194846  89.653559     -0.21328268   
      4300   6.0770778     -50.283545     -47.041029      33.999964      0.00068813116  96.69306      -0.23008376   
      4400   6.4205225     -50.282013     -46.856246      35.229403      0.00082058594  102.15765     -0.24791296   
      4500   6.6328762     -50.280301     -46.74123       36.023883      0.0009687004   105.53643     -0.26668503   
      4600   6.6929711     -50.278423     -46.707288      36.312847      0.0011309529   106.49261     -0.28630381   
      4700   6.5948589     -50.27639      -46.757604      36.078132      0.0013049526   104.93153     -0.3066628    
      4800   6.3491697     -50.274211     -46.886517      35.357678      0.0014876083   101.02235     -0.32764627   
      4900   5.9811042     -50.271915     -47.080607      34.23668       0.0016754063   95.166014     -0.34912704   
      5000   5.5256699     -50.269516     -47.321212      32.833829      0.001864752    87.919547     -0.37098454   
      5100   5.0215364     -50.267032     -47.587716      31.279327      0.002052314    79.898224     -0.39310129   
      5200   4.5051023     -50.264473     -47.860708      29.694368      0.0022353117   71.681183     -0.41536062   
      5300   4.0060486     -50.261854     -48.124367      28.177158      0.0024117009   63.740684     -0.43765657   
      5400   3.5450378     -50.259179     -48.367671      26.795368      0.0025802379   56.405491     -0.45989585   
      5500   3.1335423     -50.256452     -48.584504      25.585853      0.0027404289   49.858139     -0.48198401   
      5600   2.7752685     -50.253675     -48.772889      24.559285      0.0028923937   44.157606     -0.50383681   
      5700   2.4683952     -50.250848     -48.933799      23.707506      0.0030366865   39.27491      -0.52540813   
      5800   2.2078802     -50.247975     -49.069927      23.012724      0.0031741148   35.129826     -0.54664422   
      5900   1.987342      -50.245052     -49.184676      22.453088      0.0033055867   31.62082      -0.56749825   
      6000   1.8003231     -50.242086     -49.281496      22.005599      0.0034320005   28.645141     -0.5879444    
      6100   1.6409782     -50.239078     -49.363509      21.650929      0.0035541789   26.109787     -0.6079799    
      6200   1.5043457     -50.236031     -49.433365      21.372354      0.0036728367   23.935811     -0.62757526   
      6300   1.3863692     -50.23295      -49.493232      21.15608       0.0037885737   22.058674     -0.64672985   
      6400   1.2838        -50.229836     -49.544845      20.99171       0.0039018814   20.426685     -0.66545129   
      6500   1.1940599     -50.2267       -49.589591      20.870492      0.0040131566   18.998819     -0.68374953   
      6600   1.115105      -50.223537     -49.628556      20.785791      0.0041227168   17.742559     -0.70162987   
      6700   1.0453095     -50.220351     -49.66261       20.732525      0.0042308155   16.632035     -0.7190951    
      6800   0.98337083    -50.217149     -49.692456      20.706334      0.0043376557   15.646523     -0.73616716   
      6900   0.92823665    -50.213933     -49.718658      20.703509      0.0044434008   14.769276     -0.75286641   
      7000   0.87904844    -50.210704     -49.741675      20.721268      0.0045481845   13.986637     -0.7692006    
      7100   0.83509929    -50.207463     -49.761883      20.757758      0.0046521178   13.287358     -0.78517926   
      7200   0.79580187    -50.204208     -49.779596      20.810709      0.0047552948   12.662092     -0.80082697   
      7300   0.76066442    -50.200945     -49.795082      20.878241      0.0048577976   12.103016     -0.8161606    
      7400   0.72927251    -50.197671     -49.808557      20.959362      0.0049596993   11.603536     -0.83120088   
      7500   0.70127548    -50.194387     -49.820211      21.052437      0.0050610673   11.158072     -0.84595004   
      7600   0.67637608    -50.191091     -49.830201      21.156826      0.005161965    10.761895     -0.86043159   
      7700   0.65432278    -50.187783     -49.838659      21.271416      0.0052624536   10.411002     -0.87466503   
      7800   0.63490405    -50.184459     -49.845696      21.395737      0.0053625933   10.102029     -0.88866261   
      7900   0.61794415    -50.181125     -49.851412      21.52846       0.0054624448   9.8321781     -0.90243744   
      8000   0.60330004    -50.177777     -49.855877      21.669443      0.0055620701   9.599174      -0.91600112   
      8100   0.59085898    -50.174411     -49.859149      21.81797       0.0056615336   9.4012229     -0.92936588   
      8200   0.58053641    -50.171025     -49.861271      21.974141      0.0057609033   9.2369793     -0.94255403   
      8300   0.57227364    -50.16762      -49.862274      22.13688       0.0058602524   9.1055094     -0.95557385   
      8400   0.5660345     -50.164193     -49.862177      22.306138      0.0059596607   9.0062378     -0.9684373    
      8500   0.56180048    -50.160744     -49.860987      22.48185       0.0060592167   8.9388698     -0.98115048   
      8600   0.55956345    -50.15727      -49.858706      22.663291      0.0061590199   8.9032763     -0.9937296    
      8700   0.55931575    -50.15377      -49.855339      22.850832      0.0062591826   8.899335      -1.0061868    
      8800   0.56103758    -50.150241     -49.850891      23.043918      0.006359832    8.9267313     -1.0185265    
      8900   0.564683      -50.146681     -49.845386      23.242887      0.0064611118   8.984734      -1.0307694    
      9000   0.57016633    -50.143095     -49.838874      23.44706       0.0065631821   9.0719798     -1.0429186    
      9100   0.57735215    -50.139473     -49.831418      23.657034      0.0066662188   9.1863142     -1.0549883    
      9200   0.58605231    -50.13582      -49.823123      23.872662      0.0067704103   9.3247434     -1.0669874    
      9300   0.59603298    -50.132131     -49.814109      24.094175      0.0068759533   9.483547      -1.078929     
      9400   0.60703315    -50.128412     -49.80452       24.321354      0.0069830466   9.6585719     -1.0908215    
      9500   0.61879332    -50.124656     -49.79449       24.554693      0.0070918841   9.8456893     -1.1026826    
      9600   0.63108995    -50.120866     -49.784139      24.794372      0.0072026473   10.041342     -1.1145246    
      9700   0.64376884    -50.117043     -49.773551      25.040354      0.0073154993   10.243078     -1.1263585    
      9800   0.6567696     -50.113185     -49.762755      25.293643      0.00743058     10.449934     -1.1381891    
      9900   0.67013503    -50.109296     -49.751736      25.553866      0.0075480045   10.662593     -1.150037     
     10000   0.68400233    -50.105373     -49.740413      25.821695      0.007667864    10.883237     -1.1619081    
Loop time of 14.691 on 1 procs for 10000 steps with 180 atoms

Performance: 0.059 ns/day, 408.083 hours/ns, 680.690 timesteps/s, 122.524 katom-step/s
96.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.9541     | 2.9541     | 2.9541     |   0.0 | 20.11
Bond    | 0.00096595 | 0.00096595 | 0.00096595 |   0.0 |  0.01
Neigh   | 6.6965     | 6.6965     | 6.6965     |   0.0 | 45.58
Comm    | 0.55386    | 0.55386    | 0.55386    |   0.0 |  3.77
Output  | 0.0030352  | 0.0030352  | 0.0030352  |   0.0 |  0.02
Modify  | 4.4131     | 4.4131     | 4.4131     |   0.0 | 30.04
Other   |            | 0.06945    |            |       |  0.47

Nlocal:            180 ave         180 max         180 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1510 ave        1510 max        1510 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          13680 ave       13680 max       13680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 13680
Ave neighs/atom = 76
Ave special neighs/atom = 0
Neighbor list builds = 10000
Dangerous builds not checked
Total wall time: 0:00:14
